Information card for entry 2231858

Structure parameters

• Chemical name: 5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Formula: C11 H13 N3 O S
• Calculated formula: C11 H13 N3 O S
• SMILES: N1=C(C)CC(O)(N1C(=S)N)c1ccccc1
• Title of publication: 5-Hydroxy-3-methyl-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazole-1-carbothioamide
• Authors of publication: Ganguly, Biplab; Foi, Ana; Doctorovich, Fabio; K. Dey, Benu; G. Roy, Tapashi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 10
• Pages of publication: o2777
• a: 11.6955 ± 0.0006 Å
• b: 7.6889 ± 0.0004 Å
• c: 13.7588 ± 0.001 Å
• α: 90°
• β: 111.978 ± 0.007°
• γ: 90°
• Cell volume: 1147.35 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.1299
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes